February 9, 2021
Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework
A. Schneemann, L.F. Wan, A.S. Lipton, Y.S. Liu, J.L. Snider, A.A. Baker, J.D. Sugar, C.D. Spataru,...
February 3, 2021
Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers
Even the best quality 2D materials have non‐negligible concentrations of vacancies and impurities...
January 29, 2021
Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide
The structures of the ion-pairs formed in aqueous NaOH and LiOH solutions are elucidated by...
January 28, 2021
Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
Vibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and...
January 18, 2021
Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure
C. Cardoso, G. Avvisati, P. Gargiani, M. Sbroscia, M. S. Jagadeesh, C. Mariani, D. A. Leon, D...
January 14, 2021
CNR Nano researchers investigate new graphene-iron interfaces
After more than 15 years of intense exploration, graphene, a prototypical bidimensional material,...
January 12, 2021
Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure
We investigate a well defined heterostructure constituted by magnetic Fe layers sandwiched between...
January 11, 2021
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows
A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D...
January 8, 2021
Interlayer Exciton Transport in MoSe2/WSe2 Heterostructures
A moiré superlattice formed by stacking two lattice mismatched transition metal dichalcogenide...
January 8, 2021
Conduction Band Control of Oxyhalides with a Triple-Fluorite Layer for Visible Light Photocatalysis
The discovery of building blocks offers new opportunities to develop and control properties of...
January 5, 2021
Bandgap Engineering of Graphene Nanoribbons by Control over Structural Distortion
Y. Hu, P. Xie, M. De Corato, A. Ruini, S. Zhao, F. Meggendorfer, L. Arnt Straas, L. Rondin, P...
January 5, 2021
Multiwavelength Raman spectroscopy of ultranarrow nanoribbons made by solution-mediated bottom-up approach
D. Rizzo, D. Prezzi, A. Ruini, V. Nagyte, A. Keerthi, A. Narita, U. Beser, F. Xu, Y. Mai, X. Feng,...
January 5, 2021
Wannier90 as a community code: new features and applications
G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C...
January 5, 2021
Gauge optimization of time series for thermal-transport simulations
A. Marcolongo, L. Ercole, and S. Baroni
January 5, 2021
Real-space multiple scattering theory for superconductors with impurities
T. G. Saunderson, Z. Győrgypál, J. F. Annett, G. Csire, B. Újfalussy, and M. Gradhand
January 5, 2021
Oxidation states, Thouless' pumps, and anomalous transport in non-stoichiometric ionic conductors
P. Pegolo, F. Grasselli, and S. Baroni
January 5, 2021
Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations
M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel
January 5, 2021
Modulation of the Electronic Properties of MXene (Ti3C2Tx) via Surface-Covalent Functionalization with Diazonium
The physical and chemical properties of MXenes are strongly dependent on surface terminations; thus...
January 4, 2021
Ab initio perspective of ultra-scaled CMOS from 2D-material fundamentals to dynamically doped transistors
Using accurate dissipative DFT-NEGF atomistic-simulation techniques within the Wannier-Function...
January 3, 2021
Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material
PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of...
December 31, 2020
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
We calculate the time evolution of the transient reflection signal in an MoS 2 monolayer on a SiO 2...
December 29, 2020
Introduction to running reproducible workflows with AiiDA
Event: Introduction to running reproducible workflows with AiiDA When: July 6-9, 2021 Where:...